诱导效应还是场取代基效应？1-单取代双环辛烷衍生物相互作用的量子化学建模
Inductive or Field Substituent Effect? Quantum Chemical Modeling of Interactions in 1-Monosubstituted Bicyclooctane Derivatives.
作者信息
Szatylowicz Halina, Siodła Tomasz, Krygowski Tadeusz M
机构信息
Faculty of Chemistry, Warsaw University of Technology, Noakowskiego 3, 00-664 Warsaw, Poland.
Faculty of Chemistry, Adam Mickiewicz University, Umultowska 89b, 61-614 Poznań, Poland.
出版信息
ACS Omega. 2017 May 1;2(5):1746-1749. doi: 10.1021/acsomega.7b00390. eCollection 2017 May 31.
Inductive substituent constants were obtained for systems lacking the resonance effect. The application of the charge of the substituent active region concept to study the substituent effect in 1-X-substituted bicyclooctane derivatives (B3LYP/6-311++G** calculations, X = NMe, NH, OH, OMe, CH, H, F, Cl, CF, CN, CHO, COMe, CONH, COOH, NO, NO) has revealed inductive interactions, which are through bonds.
对于缺乏共振效应的体系，得到了诱导取代基常数。将取代基活性区域电荷概念应用于研究1-X-取代双环辛烷衍生物中的取代基效应（B3LYP/6-311++G**计算，X = NMe、NH、OH、OMe、CH、H、F、Cl、CF、CN、CHO、COMe、CONH、COOH、NO、NO），揭示了通过化学键的诱导相互作用。
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